Added CAS+S

configure

@@ -63,6 +63,8 @@ d_dependency = {
     "emsl": ["python"],
     "gcc": [],
     "g++": [],
+    "zeromq" : [ "g++" ],
+    "f77zmq" : [ "zeromq", "python" ],
     "python": [],
     "ninja": ["g++", "python"],
     "make": [],
@@ -121,8 +123,7 @@ ninja = Info(
     default_path=join(QP_ROOT_BIN, "ninja"))
 
 emsl = Info(
-    url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
+    url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**path_github),
-                                                                  path_github),
     description=' EMSL basis set library',
     default_path=join(QP_ROOT_INSTALL, "emsl"))
 
@@ -131,6 +132,16 @@ ezfio = Info(
     description=' EZFIO',
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 
+zeromq = Info(
+    url='http://download.zeromq.org/zeromq-4.1.3.tar.gz',
+    description=' ZeroMQ',
+    default_path=join(QP_ROOT_INSTALL, "zeromq"))
+
+f77zmq = Info(
+    url='{head}/zeromq/f77zmq/{tail}'.format(**path_github),
+    description=' F77-ZeroMQ',
+    default_path=join(QP_ROOT_INSTALL, "f77zmq"))
+
 p_graphviz = Info(
     url='https://github.com/xflr6/graphviz/archive/master.tar.gz',
     description=' Python library for graphviz',
@@ -139,7 +150,8 @@ p_graphviz = Info(
 d_info = dict()
 
 for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt",
-          "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz"]:
+          "resultsFile", "ninja", "emsl", "ezfio", "p_graphviz",
+          "zeromq", "f77zmq" ]:
     exec ("d_info['{0}']={0}".format(m))
 
 
@@ -190,8 +202,7 @@ def check_output(*popenargs, **kwargs):
 
 def checking(d_dependency):
     """
-    For each key in d_dependency check if it
+    For each key in d_dependency check if it is avalabie 
-    is avalabie or not
     """
 
     def check_python():
@@ -261,7 +272,7 @@ def checking(d_dependency):
     l_installed = dict()
     l_needed = []
 
-    # Check all the other
+    # Check all the others
     length = max(map(len, d_dependency))
 
     for i in d_dependency.keys():
@@ -276,7 +287,7 @@ def checking(d_dependency):
             l_needed.append(i)
     print ""
 
-    # Expend the need_stuff for all the genealogy
+    # Expand the needed stuff for all the genealogy
     l_install_descendant = get_list_descendant(d_dependency, l_installed,
                                                l_needed)
 
@@ -329,7 +340,7 @@ _|_ | | _>  |_ (_| | | (_|  |_ | (_) | |
     d_print = {
         "install_ninja": "Install ninja...",
         "build": "Creating build.ninja...",
-        "install": "Installing the dependencies with Ninja..."
+        "install": "Installing the dependencies using Ninja..."
     }
 
     length = max(map(len, d_print.values()))
@@ -373,7 +384,7 @@ _|_ | | _>  |_ (_| | | (_|  |_ | (_) | |
         descr = d_info[need].description
         default_path = d_info[need].default_path
 
-        # Build to dowload
+        # Build to download
         l_build += ["build {0}: download".format(archive_path),
                     "   url = {0}".format(url), "   descr = {0}".format(descr),
                     ""]
@@ -527,3 +538,4 @@ if __name__ == '__main__':
     create_ninja_and_rc(l_installed)
 
     recommendation()
+

install/scripts/install_f77zmq.sh

@@ -0,0 +1,19 @@
+#!/bin/bash -x
+
+TARGET=f77zmq
+
+function _install()
+{
+  set -e
+  set -u
+  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":"${QP_ROOT}"/lib
+  export ZMQ_H=$PWD/zmq.h
+  cd "${BUILD}"
+  make -j 8 
+  mv libf77zmq.a "${QP_ROOT}"/lib
+  mv libf77zmq.so "${QP_ROOT}"/lib
+  cd -
+  return 0
+}
+
+source scripts/build.sh

install/scripts/install_zeromq.sh

@@ -0,0 +1,23 @@
+#!/bin/bash -x
+
+TARGET=zeromq
+
+function _install()
+{
+  export C_INCLUDE_PATH="${C_INCLUDE_PATH}":./
+  set -e
+  set -u
+  cd "${BUILD}"
+  ./configure --without-libsodium || exit 1
+  make -j 8 || exit 1
+  rm -f -- ../lib/libzmq.a ../lib/libzmq.so ../lib/libzmq.so.5
+  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
+  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
+  cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
+  cd "${QP_ROOT}"/lib
+  ln -s libzmq.so.5 libzmq.so
+  cd -
+  return 0
+}
+
+source scripts/build.sh

plugins/CAS_SD/H_apply.irp.f

@@ -5,7 +5,6 @@ from generate_h_apply import *
 s = H_apply("CAS_SD")
 print s
 
-
 s = H_apply("CAS_SD_selected_no_skip")
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_skip()
@@ -19,5 +18,22 @@ s = H_apply("CAS_SD_PT2")
 s.set_perturbation("epstein_nesbet_2x2")
 print s
 
+
+s = H_apply("CAS_S",do_double_exc=False)
+print s
+
+s = H_apply("CAS_S_selected_no_skip",do_double_exc=False)
+s.set_selection_pt2("epstein_nesbet_2x2")
+s.unset_skip()
+print s
+
+s = H_apply("CAS_S_selected",do_double_exc=False)
+s.set_selection_pt2("epstein_nesbet_2x2")
+print s
+
+s = H_apply("CAS_S_PT2",do_double_exc=False)
+s.set_perturbation("epstein_nesbet_2x2")
+print s
+
 END_SHELL
 

plugins/CAS_SD/cas_s.irp.f

@@ -0,0 +1,95 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+  integer                        :: N_det_old
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  PROVIDE N_det_cas
+  
+  N_det_old = 0
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    N_det_old = N_det
+    call H_apply_CAS_S(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > N_det_max) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_cas_sd_energy(CI_energy(1))
+    if (abort_all) then
+      exit
+    endif
+    if (N_det == N_det_old) then
+      exit
+    endif
+  enddo
+  call diagonalize_CI
+
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
+   endif
+
+
+  integer :: exc_max, degree_min
+  exc_max = 0
+  print *,  'CAS determinants : ', N_det_cas
+  do i=1,min(N_det_cas,10)
+    do k=i,N_det_cas
+      call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
+      exc_max = max(exc_max,degree)
+    enddo
+    call debug_det(psi_cas(1,1,i),N_int)
+    print *,  ''
+  enddo
+  print *,  'Max excitation degree in the CAS :', exc_max
+end

plugins/CAS_SD/cas_s_selected.irp.f

@@ -0,0 +1,89 @@
+program full_ci
+  implicit none
+  integer                        :: i,k
+
+  
+  double precision, allocatable  :: pt2(:), norm_pert(:), H_pert_diag(:)
+  integer                        :: N_st, degree
+  N_st = N_states
+  allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
+  character*(64)                 :: perturbation
+  PROVIDE N_det_cas
+  
+  pt2 = 1.d0
+  diag_algorithm = "Lapack"
+  if (N_det > N_det_max) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = N_det_max
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+
+  do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
+    call H_apply_CAS_S_selected(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
+    if (N_det > N_det_max) then
+       psi_det = psi_det_sorted
+       psi_coef = psi_coef_sorted
+       N_det = N_det_max
+       soft_touch N_det psi_det psi_coef
+    endif
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_cas_sd_energy(CI_energy(1))
+    if (abort_all) then
+      exit
+    endif
+  enddo
+  call diagonalize_CI
+
+   if(do_pt2_end)then
+    print*,'Last iteration only to compute the PT2'
+    threshold_selectors = 1.d0
+    threshold_generators = 0.999d0
+    call H_apply_CAS_S_PT2(pt2, norm_pert, H_pert_diag,  N_st)
+
+    print *,  'Final step'
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+    call ezfio_set_cas_sd_energy_pt2(CI_energy(1)+pt2(1))
+   endif
+
+
+  integer :: exc_max, degree_min
+  exc_max = 0
+  print *,  'CAS determinants : ', N_det_cas
+  do i=1,min(N_det_cas,10)
+    do k=i,N_det_cas
+      call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int)
+      exc_max = max(exc_max,degree)
+    enddo
+    call debug_det(psi_cas(1,1,i),N_int)
+    print *,  ''
+  enddo
+  print *,  'Max excitation degree in the CAS :', exc_max
+end